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Hydroxymethyl-18-Crown-6
CAS: 70069-04-4 | C13H26O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70069-04-4
Molecular Formula:
C13H26O7
Molecular Mass:
294.34 g/mol
Names and Synonyms:
Hydroxymethyl-18-Crown-6
1,4,7,10,13,16-Hexaoxacyclooctadecane-2-methanol
2-Hydroxymethyl-18-crown-6
18-Crown-6-methanol
Hydroxymethyl-18-crown-6
1,4,7,10,13,16-Hexaoxacyclooctadec-2-ylmethanol
Identifiers:
SMILES:
OCC1COCCOCCOCCOCCOCCO1
InChI:
InChI=1S/C13H26O7/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h13-14H,1-12H2
Key Properties
Boiling Point
208 °C @ Press: 760 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.34 g/mol | CAS Common Chemistry |
| 294.344 g/mol | RDKit | |
| 294.167853172 g/mol | RDKit | |
| Boiling Point | 208 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1OCCOCCOCCOCCOCCOC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H26O7/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h13-14H,1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HFRGASADQCZXHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hydroxymethyl-18-crown-6 | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.61000000000001 Ų | RDKit |
| LogP | -0.5394999999999976 | RDKit |
| Molar Refractivity | 70.92080000000006 | RDKit |
